[quote="lgxyz"]Pls try another optimizers or ALOG. Decrease the criterion in the first run.[/quote]
Thanks. I will try.
Search found 20 matches
- Mon Jun 27, 2011 7:12 am
- Forum: VTSTTools
- Topic: Problem during TS-searching by CI-NEB
- Replies: 5
- Views: 11426
- Sun Jun 26, 2011 4:29 pm
- Forum: VTSTTools
- Topic: Problem during TS-searching by CI-NEB
- Replies: 5
- Views: 11426
Re: Problem during TS-searching by CI-NEB
Can somebody help me?
Many thanks!
Many thanks!
- Fri Jun 24, 2011 7:58 am
- Forum: VTSTTools
- Topic: Problem during TS-searching by CI-NEB
- Replies: 5
- Views: 11426
Re: Problem during TS-searching by CI-NEB
[quote="lgxyz"]Pls check the order of the corresponding atom in both reactant and product. The disorder may cause this kind of problem.[/quote]
Thanks!
The order was checked before submission, and checked once more just now. I'm sure the order is right.
Thanks again for your kind reply.
Thanks!
The order was checked before submission, and checked once more just now. I'm sure the order is right.
Thanks again for your kind reply.
- Thu Jun 23, 2011 2:25 pm
- Forum: VTSTTools
- Topic: Problem during TS-searching by CI-NEB
- Replies: 5
- Views: 11426
Problem during TS-searching by CI-NEB
Hi everyone, In my simulation of O+CO-->CO by CI-NEB, the C-O distance of the CO molecule (not the distance of O adatom and C) in some images becomes very large (>>the C-O bond length), and the simulation fails to converge. Have anybody encountered this problem? How to solve it? Thanks! I have lower...
- Thu Dec 09, 2010 9:01 am
- Forum: VTSTTools
- Topic: To lower the cost of CI-NEB
- Replies: 2
- Views: 7496
Re: To lower the cost of CI-NEB
Thanks very much!
- Mon Dec 06, 2010 1:17 pm
- Forum: VTSTTools
- Topic: To lower the cost of CI-NEB
- Replies: 2
- Views: 7496
To lower the cost of CI-NEB
Dear Sir, Can I use smaller ENCUT value in INCAR and only gamma poiot in KPOINTS file to lower the calculation cost of CI-NEB? Because I only care about the reaction barrier not the reaction pathway, during TS-searching, I want to use low-fidelity parameters, such as low ENCUT=200eV and gamma point ...
- Thu Sep 30, 2010 1:08 am
- Forum: VTSTTools
- Topic: Problem for NEB when calculating the vibrational frequency
- Replies: 2
- Views: 8481
Re: Problem for NEB when calculating the vibrational frequen
Another question:
If there are more than one imaginary frequency in the sanddle point, what should I do next? Please give me some suggestions. Many many thanks!
If there are more than one imaginary frequency in the sanddle point, what should I do next? Please give me some suggestions. Many many thanks!
- Wed Sep 29, 2010 3:57 am
- Forum: VTSTTools
- Topic: Problem for NEB when calculating the vibrational frequency
- Replies: 2
- Views: 8481
Problem for NEB when calculating the vibrational frequency
Dear Sir, After the CI-NEB convergence, the vibrational frequency for the TS is caclulated with only the adsorbates allowed vibrate. INCAR file : SYSTEM= S hygrogenation on Pd ENCUT=300 #ISMEAR=0 #SIGMA=0.1 NSW=60 IALGO=38 GGA=91 IBRION=5 POTIM = 0.02 NFREE = 2 #NPAR=1 ISIF=2 #RWIGS=0.5 0.628 #LORBI...
- Sat Aug 07, 2010 1:49 am
- Forum: VTSTTools
- Topic: Problem about NEB interruption
- Replies: 0
- Views: 11964
Problem about NEB interruption
Dear Sir, Here is another question. Sometimes, my NEB would interrupt after several steps, and the error message is: rm_l_2_7375: p4_error: interrupt SIGx: 15 rm_l_2_7375: (2015.175781) net_send: could not write to fd=5, errno = 32 bm_list_7370: p4_error: interrupt SIGx: 15 rm_l_1_7374: p4_error: in...
- Tue Aug 03, 2010 11:46 am
- Forum: VTSTTools
- Topic: NEB interrupts abnormally
- Replies: 2
- Views: 7153
Re: NEB interrupts abnormally
Dear Sir, Thanks for your kind reply! Here is another question. Sometimes, my NEB would interrupt after several steps, and the error message is: rm_l_2_7375: p4_error: interrupt SIGx: 15 rm_l_2_7375: (2015.175781) net_send: could not write to fd=5, errno = 32 bm_list_7370: p4_error: interrupt SIGx: ...
- Mon Aug 02, 2010 3:11 am
- Forum: VTSTTools
- Topic: NEB interrupts abnormally
- Replies: 2
- Views: 7153
NEB interrupts abnormally
Dear Sir,
When I use c-NEB, the job interrupts abnormally, and the error message is :
p0_8544: p4_error: interrupt SIGx: 15
bm_list_8545: p4_error: interrupt SIGx: 15
p0_8544: (864031.140625) net_send: could not write to fd=4, errno = 32
What's wrong with it?
Many thanks!
When I use c-NEB, the job interrupts abnormally, and the error message is :
p0_8544: p4_error: interrupt SIGx: 15
bm_list_8545: p4_error: interrupt SIGx: 15
p0_8544: (864031.140625) net_send: could not write to fd=4, errno = 32
What's wrong with it?
Many thanks!
- Mon Aug 02, 2010 2:04 am
- Forum: VTSTTools
- Topic: Can NEB be used to study the process of desorption?
- Replies: 1
- Views: 5507
Can NEB be used to study the process of desorption?
Dear sir,
I wonder whether NEB can be used to calculate the process of desorption.
Thanks!
I wonder whether NEB can be used to calculate the process of desorption.
Thanks!
- Fri May 21, 2010 12:52 am
- Forum: VTSTTools
- Topic: CI-NEB calculation with net charge
- Replies: 2
- Views: 7007
- Thu May 20, 2010 6:26 am
- Forum: VTSTTools
- Topic: CI-NEB calculation with net charge
- Replies: 2
- Views: 7007
CI-NEB calculation with net charge
Dear Sir,
I want to study the effect of net charge on the dissociation process on the surface.
I plan to add additional charge to or remove charge from the surface, and calculate the transition barrier with net charge.
Is it reasonable to do so?
Thanks!
I want to study the effect of net charge on the dissociation process on the surface.
I plan to add additional charge to or remove charge from the surface, and calculate the transition barrier with net charge.
Is it reasonable to do so?
Thanks!
- Thu May 13, 2010 4:23 am
- Forum: VTSTTools
- Topic: A question in CI-NEB runing
- Replies: 4
- Views: 9657
Re: A question in CI-NEB runing
Many many thanks!